SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:32:37 2021
No. of days remaining = 364
Empirical Formula: C16 H12 O42 Tc4 K8 = 82 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSAU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2226.69379 KCAL/MOL = -9316.48682 KJ/MOL
H.o.F. per unit cell = -1113.34690 KCAL, for 2 unit cells, unit cell = C8 H6 O21 Tc2 K4
TOTAL ENERGY = -15445.21359 EV
ELECTRONIC ENERGY = -45214965.11852 EV
CORE-CORE REPULSION = 45199519.90492 EV
VOLUME OF UNIT CELL = 1187.883 CUBIC ANGSTROMS
DENSITY = 2.215 GRAMS/CC
A = 13.300 ANGSTROMS
B = 10.236 ANGSTROMS
C = 9.185 ANGSTROMS
ALPHA = 72.276 DEGREES
BETA = 93.214 DEGREES
GAMMA = 93.524 DEGREES
GRADIENT NORM = 18.61657 = 2.05586 PER ATOM
NO. OF FILLED LEVELS = 182
IONIZATION POTENTIAL = 5.968156 EV
HOMO LUMO ENERGIES (EV) = -5.968 -0.574
MOLECULAR WEIGHT = 1584.6568
Pressure required to constrain translation vectors
Tv( 83) Pressure: 0.30 GPa
Tv( 84) Pressure: 0.19 GPa
Tv( 85) Pressure: -0.13 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 5 MINUTES AND 23.767 SECONDS
COMPUTATION TIME = 5 MINUTES AND 17.714 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSAU)
Tc 0.13223489 +1 -0.28356482 +1 -0.20920836 +1
Tc -5.15349093 +1 -5.54633728 +1 6.12420759 +1
O -4.16705332 +1 -0.86213483 +1 6.06373975 +1
O -6.44304045 +1 -1.89580441 +1 6.59041350 +1
O -5.57826574 +1 -1.28255734 +1 3.99343266 +1
O -3.36254969 +1 -2.67000390 +1 4.14914959 +1
O -4.12010322 +1 -6.93749482 +1 7.42439181 +1
O -3.70045753 +1 -6.57348000 +1 4.71387291 +1
O -6.71353835 +1 -5.36926822 +1 7.54799303 +1
O -6.32312413 +1 -7.21392304 +1 5.58146505 +1
O -5.75398659 +1 -4.04661055 +1 4.82067955 +1
O -4.19345758 +1 -3.82510225 +1 6.60504625 +1
O -4.43699865 +1 0.87097392 +1 7.37410771 +1
O -6.90422973 +1 -0.48971644 +1 8.22467857 +1
O -4.99218101 +1 -0.40913771 +1 2.03794940 +1
O -3.02012816 +1 -2.54253763 +1 1.97977682 +1
O -2.43919827 +1 -8.36542140 +1 7.42337235 +1
O -2.51444521 +1 -8.43787975 +1 4.70982982 +1
O -8.50861307 +1 -6.41632160 +1 8.23576800 +1
O -7.87368771 +1 -8.50058838 +1 6.41917924 +1
C -4.84028868 +1 -0.18948118 +1 6.98738325 +1
C -6.16909152 +1 -0.88144186 +1 7.35384325 +1
C -4.81710172 +1 -1.19314376 +1 2.93678916 +1
C -3.64104701 +1 -2.20275596 +1 2.96149917 +1
C -3.22935575 +1 -7.62294827 +1 6.83949126 +1
C -3.14694679 +1 -7.55016817 +1 5.29129154 +1
C -7.53142690 +1 -6.35330298 +1 7.50335742 +1
C -7.24557582 +1 -7.45955645 +1 6.45111690 +1
Tc -4.91765509 +1 -2.57550754 +1 5.43541041 +1
Tc 0.25055231 +1 2.66115501 +1 -0.97175334 +1
O -0.68671955 +1 -1.95157993 +1 -0.86393111 +1
O 1.61816436 +1 -0.99323241 +1 -1.41634898 +1
O 0.77905251 +1 -1.65083935 +1 1.19092655 +1
O -1.40279324 +1 -0.18583700 +1 1.10582293 +1
O -0.84753433 +1 4.00304590 +1 -2.25235510 +1
O -1.11950337 +1 3.62304048 +1 0.46675076 +1
O 1.90742084 +1 2.30248925 +1 -2.25641857 +1
O 1.40618698 +1 4.35067974 +1 -0.52458127 +1
O 0.98311818 +1 1.13898908 +1 0.38293102 +1
O -0.67068361 +1 0.94715312 +1 -1.39749371 +1
O -0.44112606 +1 -3.74469479 +1 -2.09773253 +1
O 2.05895246 +1 -2.49471589 +1 -2.97297066 +1
O 0.19597760 +1 -2.54989040 +1 3.13489384 +1
O -1.76376379 +1 -0.43003814 +1 3.25926634 +1
O -2.44447744 +1 5.51702317 +1 -2.15751810 +1
O -2.34104882 +1 5.46131106 +1 0.55539743 +1
O 3.62576448 +1 3.37511347 +1 -3.09581687 +1
O 3.12733136 +1 5.46233238 +1 -1.26941449 +1
C -0.01965312 +1 -2.67644619 +1 -1.74983334 +1
C 1.32963209 +1 -2.03568589 +1 -2.13098620 +1
C 0.02518049 +1 -1.75014875 +1 2.24710404 +1
C -1.13693086 +1 -0.72360251 +1 2.26621269 +1
C -1.67602437 +1 4.72097840 +1 -1.61842230 +1
C -1.71168177 +1 4.60797890 +1 -0.07181785 +1
C 2.68319705 +1 3.32072243 +1 -2.31937831 +1
C 2.40714693 +1 4.48526513 +1 -1.32780686 +1
K 2.52193318 +1 1.23380198 +1 9.70115989 +1
K -2.96938677 +1 2.21261437 +1 2.20874253 +1
K -3.35173117 +1 2.44644043 +1 9.79979717 +1
K 2.93220314 +1 1.06610266 +1 2.13763788 +1
K 1.02504386 +1 3.18420828 +1 5.69199517 +1
K -1.51776029 +1 0.35960086 +1 6.21398038 +1
K -7.95669383 +1 0.79408028 +1 2.55753074 +1
K 3.10651046 +1 -3.82201561 +1 2.66199900 +1
O -1.57541275 +1 -0.68681966 +1 9.12508203 +1
H -2.43070896 +1 -1.02157076 +1 9.43960242 +1
H -1.18525474 +1 -0.28312351 +1 9.90716237 +1
O 1.05731594 +1 4.08673582 +1 2.74058095 +1
H 1.90363656 +1 4.42254422 +1 2.40616902 +1
H 0.65336030 +1 3.67309778 +1 1.97153833 +1
O -0.94603612 +1 -2.74755833 +1 6.21241736 +1
H -0.59886868 +1 -2.85254837 +1 5.31786162 +1
H -1.82112711 +1 -3.16218861 +1 6.20053657 +1
O -3.82428943 +1 -0.15339462 +1 -1.06926802 +1
H -4.18156762 +1 0.02604719 +1 -0.19212182 +1
H -2.95940709 +1 0.28975531 +1 -1.09224330 +1
O 4.86033493 +1 1.47375013 +1 7.73166779 +1
H 4.98460583 +1 0.69829086 +1 7.15042661 +1
H 4.75863904 +1 2.21199219 +1 7.13309820 +1
O -5.31481657 +1 2.00617565 +1 4.11383949 +1
H -5.47830655 +1 2.80365868 +1 4.65143971 +1
H -5.24868703 +1 1.28871457 +1 4.74115287 +1
Tv 11.87776776 +1 -0.57734369 +1 -5.95502831 +1
Tv -4.36785836 +1 -6.40270514 +1 -6.68598098 +1
Tv -3.69659414 +1 5.06229772 +1 -6.71378697 +1